2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid

C22H19ClF3NO4 — CID 22669437

IUPAC2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Oc2ccc3[nH]cc(CC4CCC4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF3NO4/c23-18-9-15(30-11-20(28)29)8-17(22(24,25)26)21(18)31-14-4-5-19-16(7-14)13(10-27-19)6-12-2-1-3-12/h4-5,7-10,12,27H,1-3,6,11H2,(H,28,29)
InChIKeyGDDFAKATFFRZRV-UHFFFAOYSA-N
MW453.84 g/mol
LogP6.44
Rot. Bonds7

About 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid

2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 22669437) has the molecular formula C22H19ClF3NO4 and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
PubChem CID22669437
Molecular FormulaC22H19ClF3NO4
Molecular Weight453.84 g/mol
Exact Mass453.10
IUPAC Name2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Oc2ccc3[nH]cc(CC4CCC4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF3NO4/c23-18-9-15(30-11-20(28)29)8-17(22(24,25)26)21(18)31-14-4-5-19-16(7-14)13(10-27-19)6-12-2-1-3-12/h4-5,7-10,12,27H,1-3,6,11H2,(H,28,29)
InChIKeyGDDFAKATFFRZRV-UHFFFAOYSA-N
XLogP6.44
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid (CID 22669437) is 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Oc2ccc3[nH]cc(CC4CCC4)c3c2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is GDDFAKATFFRZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO4/c23-18-9-15(30-11-20(28)29)8-17(22(24,25)26)21(18)31-14-4-5-19-16(7-14)13(10-27-19)6-12-2-1-3-12/h4-5,7-10,12,27H,1-3,6,11H2,(H,28,29).
What are the key properties of 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid?
2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 453.84 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 22669437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).